6-propanoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one

C16H20N2O2S — CID 10828366

IUPAC6-propanoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one
SMILESCCC(=O)c1ccc2c(c1)sc(=O)n2CCN1CCCC1
InChIInChI=1S/C16H20N2O2S/c1-2-14(19)12-5-6-13-15(11-12)21-16(20)18(13)10-9-17-7-3-4-8-17/h5-6,11H,2-4,7-10H2,1H3
InChIKeyRYSXPMOVLAPQGH-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.75
Rot. Bonds5

About 6-propanoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one

6-propanoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one (PubChem CID 10828366) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 6-propanoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-propanoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one
PubChem CID10828366
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name6-propanoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one
SMILESCCC(=O)c1ccc2c(c1)sc(=O)n2CCN1CCCC1
InChIInChI=1S/C16H20N2O2S/c1-2-14(19)12-5-6-13-15(11-12)21-16(20)18(13)10-9-17-7-3-4-8-17/h5-6,11H,2-4,7-10H2,1H3
InChIKeyRYSXPMOVLAPQGH-UHFFFAOYSA-N
XLogP2.75
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-propanoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one?
The IUPAC name of 6-propanoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one (CID 10828366) is 6-propanoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-propanoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 6-propanoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one is CCC(=O)c1ccc2c(c1)sc(=O)n2CCN1CCCC1.
What is the InChIKey of 6-propanoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one?
The InChIKey is RYSXPMOVLAPQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-2-14(19)12-5-6-13-15(11-12)21-16(20)18(13)10-9-17-7-3-4-8-17/h5-6,11H,2-4,7-10H2,1H3.
What are the key properties of 6-propanoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one?
6-propanoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one has a molecular weight of 304.42 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propanoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 10828366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).